| Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH2BHNBHNH2 Inside of the B18N18 Nanoring M Monajjemi, VS Lee, M Khaleghian, B Honarparvar, F Mollaamin The Journal of Physical Chemistry C 114 (36), 15315-15330, 2010 | 166 | 2010 |
| EPR Study of Electronic Structure of [CoF6]3−and B18N18 Nano Ring Field Effects on Octahedral Complex M Monajjemi, M Khaleghian Journal of cluster science 22, 673-692, 2011 | 113 | 2011 |
| Interaction of Na, Mg, Al, Si with carbon nanotube (CNT): NMR and IR study M Monajjemi, L Mahdavian, F Mollaamin, M Khaleghian Russian Journal of Inorganic Chemistry 54, 1465-1473, 2009 | 93 | 2009 |
| Adsorption properties of the molecule resveratrol on CNT (8, 0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP … M Sheikhi, S Shahab, M Khaleghian, FH Hajikolaee, I Balakhanava, ... Journal of Molecular Structure 1160, 479-487, 2018 | 81 | 2018 |
| The effect of different solvents and temperatures on stability of single-walled carbon nanotube: A QM/MD study M Monajjemi, M Khaleghian, N Tadayonpour, F Mollaamin International Journal of Nanoscience 9 (05), 517-529, 2010 | 77 | 2010 |
| Interaction between new anti-cancer drug syndros and CNT (6, 6-6) nanotube for medical applications: geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis … M Sheikhi, S Shahab, M Khaleghian, R Kumar Applied Surface Science 434, 504-513, 2018 | 75 | 2018 |
| Investigation of solvent effects on armchair single-walled carbon nanotubes: A QM/MD study M Khaleghian, M Zahmatkesh, F Mollaamin, M Monajjemi Fullerenes, Nanotubes, and Carbon Nanostructures 19 (4), 251-261, 2011 | 70 | 2011 |
| Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes S Shahab, M Sheikhi, L Filippovich, R Kumar, E Dikusar, H Yahyaei, ... Journal of Molecular Structure 1148, 134-149, 2017 | 66 | 2017 |
| Interaction between new synthesized derivative of (E, E)-azomethines and BN (6, 6-7) nanotube for medical applications: Geometry optimization, molecular structure … M Sheikhi, S Shahab, L Filippovich, M Khaleghian, E Dikusar, ... Journal of Molecular Structure 1146, 881-888, 2017 | 62 | 2017 |
| NQR and NMR study of hydrogen bonding interactions in anhydrous and monohydrated guanine cluster model: A computational study M Monajjemi, B Honarparvar, SM Nasseri, M Khaleghian Journal of structural chemistry 50, 67-77, 2009 | 56 | 2009 |
| Theoretical study of different solvents and temperatures effects on single-walled carbon nanotube and temozolomide drug: a QM/MM study F Mollaamin, F Najafi, M Khaleghian, BK Hadad, M Monajjemi Fullerenes, Nanotubes and Carbon Nanostructures 19 (7), 653-667, 2011 | 53 | 2011 |
| New derivatives of (E, E)-azomethines: Design, quantum chemical modeling, spectroscopic (FT-IR, UV/Vis, polarization) studies, synthesis and their applications: Experimental … M Sheikhi, S Shahab, L Filippovich, H Yahyaei, E Dikusar, M Khaleghian Journal of Molecular Structure 1152, 368-385, 2018 | 49 | 2018 |
| Theoretical study of the intermolecular potential energy and second virial coefficient in the mixtures of CH4 and Kr gases: a comparison with experimental data M Monajjemi, M Khaleghian, F Mollaamin Molecular simulation 36 (11), 865-870, 2010 | 48 | 2010 |
| Drug design outlook by calculation of second virial coefficient as a nano study M Monajjemi, F Naderi, F Mollaamin, M Khaleghian Journal of the mexican chemical society 56 (2), 207-211, 2012 | 47 | 2012 |
| Design of geometry, synthesis, spectroscopic (FT-IR, UV/Vis, excited state, polarization) and anisotropy (thermal conductivity and electrical) properties of new synthesized … S Shahab, M Sheikhi, L Filippovich, E Dikusar, H Yahyaei, R Kumar, ... Journal of Molecular Structure 1157, 536-550, 2018 | 32 | 2018 |
| Spectroscopic (polarization, excitedstate, FT-IR, UV/Vis and 1H NMR) and thermophysical investigations of new synthesized azo dye and its application in polarizing film S Shahab, L Filippovich, M Sheikhi, H Yahyaei, M Aharodnikova, ... Am. J. Mater. Synth. Process 5, 17-23, 2017 | 30 | 2017 |
| Theoretical study of hydrogen bond effects on Diphenylphosphorylazide S Reihani, Z Azizi, M Khaleghian, H Passdar, L Pishkar, R Ahmadi, ... Journal of Physical & Theoretical Chemistry 4 (2), 51, 2007 | 28 | 2007 |
| Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of … S Shahab, M Sheikhi, L Filippovich, M Khaleghian, E Dikusar, H Yahyaei, ... Silicon 10, 2361-2385, 2018 | 26 | 2018 |
| DFT investigations (geometry optimization, UV/Vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States) and the syntheses of new pyrimidine dyes S Masoome, SN Shahab, F Liudmila, D Evgenij, K Mehrnoosh Jiegou Huaxue 37 (8), 1201-1222, 2018 | 24 | 2018 |
| DFT study of physisorption effect of CO and CO2 on furanocoumarins for air purification S Shahab, M Sheikhi, M Khaleghian, R Kumar, M Murashko Journal of environmental chemical engineering 6 (4), 4784-4796, 2018 | 22 | 2018 |
